MMsINC Database Search


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MMsINC code: MMs00848426

Type: Neutral
Formula: C₁₉H₁₃N₃O₂S

SMILES:

s1c2c(nc1-c1cc(NC(=O)c3cccnc3)ccc1O)cccc2

InChI:

InChI=1/C19H13N3O2S/c23-16-8-7-13(21-18(24)12-4-3-9-20-11-12)10-14(16)19-22-15-5-1-2-6-17(15)25-19/h1-11,23H,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.3655 kcal/mol

Physical Properties
Molecular Weight: 347.398 g/mol	logS: -5.10555	SlogP: 4.3162	Reactive groups: 0

Topological Properties
Globularity: 0.0102231	Sterimol/B1: 2.69358	Sterimol/B2: 2.71705	Sterimol/B3: 3.89139
Sterimol/B4: 7.27066	Sterimol/L: 18.4033

Surface and Volume Properties
Accessible surface: 581.348	Positive charged surface: 342.78	Negative charged surface: 238.568	Volume: 313
Hydrophobic surface: 470.706	Hydrophilic surface: 110.642

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.